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Iodine in PDB 2qqt: Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution

Enzymatic activity of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution

All present enzymatic activity of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution:
1.11.1.7;

Protein crystallography data

The structure of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution, PDB code: 2qqt was solved by A.K.Singh, N.Singh, S.Sharma, P.Kaur, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.44 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.660, 80.520, 77.970, 90.00, 102.65, 90.00
R / Rfree (%) 19.4 / 21.1

Other elements in 2qqt:

The structure of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution also contains other interesting chemical elements:

Iron (Fe) 1 atom
Calcium (Ca) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution (pdb code 2qqt). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution, PDB code: 2qqt:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in 2qqt

Go back to Iodine Binding Sites List in 2qqt
Iodine binding site 1 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I608

b:26.6
occ:1.00
 N A:TRP46 3.4 21.9 1.0
N A:VAL342 3.4 12.7 1.0
O A:HOH1022 3.5 19.0 1.0
CG1 A:VAL342 3.6 10.0 1.0
CH2 A:TRP452 3.7 20.3 1.0
CB A:ASN341 3.8 15.5 1.0
CB A:VAL342 3.8 9.6 1.0
N A:ASN341 3.9 17.0 1.0
CA A:ARG45 3.9 20.9 1.0
CZ2 A:TRP452 4.0 22.3 1.0
O A:ALA44 4.1 16.2 1.0
CE A:MET446 4.1 17.4 1.0
C A:ARG45 4.2 21.6 1.0
CA A:ASN341 4.2 16.6 1.0
CA A:VAL342 4.2 13.8 1.0
C A:ASN341 4.2 15.4 1.0
CB A:TRP46 4.3 19.3 1.0
N A:LEU47 4.3 18.7 1.0
CD A:ARG45 4.3 16.4 1.0
CA A:TRP46 4.3 20.2 1.0
O A:LEU47 4.5 21.4 1.0
CB A:SER340 4.6 15.4 1.0
NH1 A:ARG45 4.7 17.6 1.0
CB A:ARG45 4.7 20.5 1.0
SD A:MET446 4.8 22.8 1.0
C A:SER340 4.8 18.5 1.0
C A:TRP46 4.8 20.3 1.0
CG A:TRP46 4.9 22.4 1.0
C A:ALA44 4.9 16.1 1.0
N A:ARG45 4.9 19.1 1.0
CZ3 A:TRP452 5.0 16.7 1.0

Iodine binding site 2 out of 7 in 2qqt

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Iodine binding site 2 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I609

b:90.2
occ:1.00
 O A:HOH1191 3.5 39.2 1.0
ND2 A:ASN80 3.7 15.9 1.0
CG A:PRO145 3.8 30.6 1.0
O A:LYS146 4.0 44.6 1.0
CB A:ASN80 4.1 18.7 1.0
CB A:PRO145 4.2 32.6 1.0
CE A:LYS81 4.3 33.0 1.0
CG A:ASN80 4.4 21.5 1.0
CG A:GLU77 4.4 37.0 1.0
CG A:LYS81 4.8 28.5 1.0
OD1 A:ASN147 4.9 51.2 1.0
CD A:GLU77 4.9 41.0 1.0
CA A:GLU77 4.9 26.5 1.0
NZ A:LYS81 5.0 37.8 1.0

Iodine binding site 3 out of 7 in 2qqt

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Iodine binding site 3 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I610

b:0.0
occ:1.00
 NH1 A:ARG504 3.6 50.4 1.0
NH2 A:ARG96 3.7 19.7 1.0
NH1 A:ARG96 3.8 22.5 1.0
CD A:ARG504 3.9 46.0 1.0
O6 A:NAG1001 4.1 62.1 1.0
ND2 A:ASN95 4.2 48.9 1.0
CA A:ARG504 4.2 33.4 1.0
CZ A:ARG96 4.2 25.1 1.0
O5 A:NAG1001 4.3 58.7 1.0
NH2 A:ARG506 4.4 23.1 1.0
NH1 A:ARG506 4.4 20.9 1.0
CZ A:ARG504 4.4 51.4 1.0
O A:ARG504 4.5 31.6 1.0
NE A:ARG504 4.5 49.9 1.0
O7 A:NAG1001 4.5 55.5 1.0
C2 A:NAG1001 4.6 58.6 1.0
C A:ARG504 4.6 31.8 1.0
C1 A:NAG1001 4.6 55.0 1.0
CB A:ARG504 4.6 35.6 1.0
CZ A:ARG506 4.8 22.2 1.0
CG A:ARG504 4.9 40.7 1.0

Iodine binding site 4 out of 7 in 2qqt

Go back to Iodine Binding Sites List in 2qqt
Iodine binding site 4 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I611

b:79.3
occ:1.00
 N A:PHE229 3.5 35.3 1.0
N A:GLN217 4.0 41.2 1.0
CB A:PHE229 4.0 38.4 1.0
OD1 A:ASN216 4.1 39.5 1.0
CG A:ASN216 4.1 39.8 1.0
CA A:ASN216 4.1 38.9 1.0
ND2 A:ASN216 4.2 39.8 1.0
CA A:PRO228 4.2 31.0 1.0
CD2 A:PHE229 4.3 39.1 1.0
CA A:PHE229 4.3 39.0 1.0
C A:PRO228 4.4 33.1 1.0
CB A:PRO228 4.4 30.9 1.0
CG A:PHE229 4.5 38.9 1.0
CG A:GLU218 4.6 52.1 1.0
C A:ASN216 4.6 40.0 1.0
O A:PHE229 4.7 39.5 1.0
CB A:ASN216 4.7 39.0 1.0
O A:HOH1145 5.0 46.5 1.0
C A:PHE229 5.0 39.7 1.0
O A:VAL215 5.0 34.3 1.0

Iodine binding site 5 out of 7 in 2qqt

Go back to Iodine Binding Sites List in 2qqt
Iodine binding site 5 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I612

b:96.0
occ:1.00
 NE1 A:TRP530 3.7 27.6 1.0
CB A:PHE309 3.8 20.1 1.0
CZ2 A:TRP530 3.9 24.6 1.0
CE2 A:TRP530 4.2 28.0 1.0
OE1 A:GLU531 4.4 42.6 1.0
N A:ARG310 4.4 20.5 1.0
CD A:GLU531 4.6 41.9 1.0
C A:PHE309 4.6 21.0 1.0
CZ2 A:TRP529 4.6 32.5 1.0
CB A:ARG310 4.6 23.2 1.0
OE2 A:GLU531 4.7 43.1 1.0
CA A:ILE306 4.8 25.7 1.0
CA A:PHE309 4.8 22.2 1.0
O A:ILE306 4.9 26.8 1.0
CA A:ARG310 4.9 21.7 1.0
CG A:PHE309 4.9 19.8 1.0
CD1 A:TRP530 4.9 31.2 1.0
O A:GLN305 5.0 24.3 1.0

Iodine binding site 6 out of 7 in 2qqt

Go back to Iodine Binding Sites List in 2qqt
Iodine binding site 6 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I613

b:70.9
occ:1.00
 NE A:ARG397 3.4 31.8 1.0
O A:GLU363 3.5 47.6 1.0
NH2 A:ARG397 3.6 35.2 1.0
CZ A:ARG397 4.0 30.9 1.0
N A:THR560 4.0 32.6 1.0
CE2 A:TYR365 4.1 36.1 1.0
CG2 A:ILE559 4.1 30.3 1.0
CA A:GLU363 4.2 49.5 1.0
CA A:ILE559 4.2 31.9 1.0
C A:GLU363 4.2 48.5 1.0
OG1 A:THR560 4.3 36.5 1.0
N A:LYS561 4.4 35.1 1.0
CB A:GLU363 4.4 50.8 1.0
O A:HOH1276 4.4 41.8 1.0
CB A:LYS561 4.5 38.2 1.0
CD A:ARG397 4.5 31.8 1.0
CG A:LYS561 4.5 41.7 1.0
CB A:ILE559 4.7 31.5 1.0
C A:ILE559 4.7 32.9 1.0
CD2 A:TYR365 4.7 36.4 1.0
O A:HIS558 4.8 36.4 1.0
CZ A:TYR365 4.9 35.4 1.0
CG1 A:ILE559 4.9 31.6 1.0
OH A:TYR365 5.0 35.7 1.0

Iodine binding site 7 out of 7 in 2qqt

Go back to Iodine Binding Sites List in 2qqt
Iodine binding site 7 out of 7 in the Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I614

b:75.2
occ:1.00
 OG1 A:THR463 3.4 28.5 1.0
N A:LYS462 3.7 32.1 1.0
CA A:GLY466 3.9 31.4 1.0
N A:THR463 4.0 32.9 1.0
CA A:PRO461 4.1 31.0 1.0
CB A:THR463 4.4 30.3 1.0
CG2 A:THR463 4.4 29.4 1.0
C A:PRO461 4.4 31.3 1.0
N A:GLY466 4.5 33.5 1.0
CA A:LYS462 4.6 34.4 1.0
CB A:PRO461 4.7 31.0 1.0
CB A:LYS462 4.7 35.3 1.0
CA A:THR463 4.7 31.7 1.0
C A:LYS462 4.8 34.9 1.0
O A:GLN460 4.9 29.2 1.0

Reference:

A.K.Singh, N.Singh, S.Sharma, P.Kaur, T.P.Singh. Crystal Structure of the Complex of Bovine Lactoperoxidase with Acetyl Salicylic Acid at 2.5 A Resolution To Be Published.
Page generated: Sun Aug 11 14:22:18 2024

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